Thirdparty software plan Zhengji Zhao NERSC User Services

Third-party software plan Zhengji Zhao NERSC User Services ZZhao@lbl. gov NERSC User Group Meeting September 19, 2007 NERSC User Group Meeting, September 19, 2007 0

Third-party software • Other than vendor-supplied applications, programming environment, libraries and tools � – – – – Compilers and Languages Parallel Programming Libraries Tools and Utilities IO Libraries Math Libraries Application Software Visualization Software • Access to the third-party software is controlled via modules. NERSC User Group Meeting, September 19, 2007 1

Currently Available modules vendor-supplied vs third party applications nid 04107 z/zz 217> module avail ---------------- /opt/modulefiles ----------------pgi, gcc, acml, mpich 2 MPI, papi, Craypat, apprentice, torque/moab, … -------- /usr/common/usg/Modules/modulefiles --------ddt/2. 1. 3 dfftpack/4. 0(default) ga/4. 0. 7(default) hdf/4. 2 r 1(default) hdf 5/1. 6. 5(default) hdf 5_par/1. 6. 5(default) idl/6. 4(default) namd/2. 6(default) nco/3. 1. 6(default) netcdf/3. 6. 1(default) netcdf/3. 6. 2 null parmetis/3. 1 subversion/1. 3. 1(default) szip/2. 0(default) vasp/4. 6. 28. pkent(default) zlib/1. 2. 1(default) --------- /usr/common/acts/Modules/modulefiles ------aztec/2. 1(default) petsc/2. 3. 3_O_c++ petsc/2. 3. 3_O_complex petsc/2. 3. 3_g_c++ petsc/2. 3. 3_g_complex superlu/3. 0(default) superlu_dist/2. 0(default) tau/2. 16. 5(default) NERSC User Group Meeting, September 19, 2007 2

Which software to install? • • • Importance Budget Installation efforts CNL supported or not Users’ requests NERSC User Group Meeting, September 19, 2007 3

Compilers and Languages • Vendor provided: – PGI Fortran 77, PGI Fortran 90, 95, PGI C, C++ – GCC Fortran 77, GCC C, C++, java (login nodes) – NAST • Will install: – UPC (~late 2007) • Possibly install: – Path. Scale NERSC User Group Meeting, September 19, 2007 4

IO Libraries • Installed: – – – net. CDF HDF 5 Parallel NCO • Will not install: – NCARU NERSC User Group Meeting, September 19, 2007 5

Parallel Programming Libraries • Vendor provided: – MPICH 2 MPI – Portals – SHMEM • Installed: – Global Arrays NERSC User Group Meeting, September 19, 2007 6

Tools and Utilities • Vendor supplied : – PAPI, Cray. Pat, Cray Apprentice, Shells, Modules, Perl, Tcl/Tk, Python, GNU tools, GDB, CVS, RCS, Emacs, Vim, Gzip, • Installed: – DDT – Sub. Version – TAU • Will install: – IPM – nersc_utils – Xemacs end of 2007? • Will not install: – Totalview, Vast 77 to 90, Crayconv, Sptools, Zerofault, Assure, Vampir NERSC User Group Meeting, September 19, 2007 7

Math Libraries • Vendor supplied: – ACML (LAPACK ), Libsci, FFTW • Vendor will install: – BLACS, SCALAPACK, Super. LU, PETSc. • Installed: – – BLACS SCALAPACK Super. LU PETSc • Will install: – more ACTS (Osni’s talk) NERSC User Group Meeting, September 19, 2007 8

Math Libraries (cont) • Possibly install: – PARPACK • Will not install: – – – NAG serial, NAG parallel, NAG SMP CERNLIB IMSL SPRNG WSMP NERSC User Group Meeting, September 19, 2007 9

Application Software • Installed: – NAMD (2. 6) – VASP (4. 6. 28. pkent) • Will install: – – – – GAMESS NWChem CCSM CAM AMBER/PMEMD MOLPRO Q-Chem when Cray version is available when supported in ~1 month when supported • Will not install: – GAUSSIAN – WIEN 2 k � NERSC User Group Meeting, September 19, 2007 10

Visualization Software • Installed: – IDL (6. 4) • Will install: – NCAR (4. 4. 2) soon • Possibly install: – AVS/Express – Simple visualization tools, eg. , Gnuplot • Franklin is not really suitable for interactive graphics; suggest to use Da. Vinci for data analysis and visualization (analytics). NERSC User Group Meeting, September 19, 2007 11